6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole

C68H84N8S2 — CID 160793170

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole
SMILESCC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2sncc2c1
InChIInChI=1S/2C12H15N.2C11H14N2.2C11H13NS/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-6,8H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3
InChIKeySCBZYGMDGYBLTE-UHFFFAOYSA-N
MW1077.61 g/mol
LogP19.07
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole

6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole (PubChem CID 160793170) has the molecular formula C68H84N8S2 and a molecular weight of 1077.61 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole
PubChem CID160793170
Molecular FormulaC68H84N8S2
Molecular Weight1077.61 g/mol
Exact Mass1076.63
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole
SMILESCC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2sncc2c1
InChIInChI=1S/2C12H15N.2C11H14N2.2C11H13NS/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-6,8H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3
InChIKeySCBZYGMDGYBLTE-UHFFFAOYSA-N
XLogP19.07
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.61
LogP ≤ 519.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane
CID 165013385
6-tert-butyl-1H-benzimidazole;6-tert-butyl-1,3-benzothiazole;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-isoindole;6-tert-butyl-1-methylbenzimidazole;6-tert-butylquinazoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline;6-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 158060695
ethane;methane;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,2-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1H-indazole;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylpyridine;6-propan-2-ylquinazoline;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-2,3,4,9-tetrahydro-1H-fluorene
CID 165036059
5-tert-butyl-1-benzofuran;5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole
CID 159083031
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole
CID 164963078
3-tert-butyl-7H-cyclopenta[b]pyridine;5-tert-butyl-2-(4H-imidazol-2-yl)pyridine;bis(6-tert-butyl-3H-indole);5-tert-butyl-1H-isoindole;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-(4-tert-butylphenyl)-4H-imidazole;ethane
CID 160569123
6-[2-(3H-benzimidazol-5-yl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole
CID 89475054
N-(3H-benzimidazol-5-yl)-3-(4-fluoro-2-methoxyphenoxy)quinoxaline-2-carboxamide;3-(4-fluoro-2-methoxyphenoxy)-N-(1H-indazol-6-yl)quinoxaline-2-carboxamide;3-(4-fluoro-2-methoxyphenoxy)-N-(1H-isoindol-5-yl)quinoxaline-2-carboxamide;3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)quinoxaline-2-carboxamide
CID 162126735
1-(3H-benzimidazol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108885965
6-(2-methylbutan-2-yl)-1H-indazole
CID 89048123
3-tert-butyl-7H-cyclopenta[b]pyridine;5-tert-butyl-1H-indene;6-tert-butyl-3H-indole;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;bis(2-(4-tert-butylphenyl)-4H-imidazole);3-tert-butyl-7H-pyrrolo[3,4-b]pyridine;ethane;methane
CID 158874333
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158407732

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole (CID 160793170) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole is CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2sncc2c1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole?
The InChIKey is SCBZYGMDGYBLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.2C11H14N2.2C11H13NS/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-6,8H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole has a molecular weight of 1077.61 g/mol, XLogP of 19.07, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole is sourced from PubChem (CID 160793170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).